GAUSSIAN

Gaussian 03 is the latest in the Gaussian series of electronic structure programs. Gaussian 03 is used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest.

Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures.

Gaussian 03, Revision C.01 is currently supported at PSC. Gaussian 98 is no longer supported.

Access is restricted. Complete the online form to obtain access.

Installed on pople and salk.

Usage

Gaussian creates checkpoint files while it is running, which can be quite large and can exceed the $HOME directory quota. To avoid this, it is best to run Gaussian from your $SCRATCH directory so that the checkpoint files are created there. $SCRATCH and $LOCAL are only temporary storage, so files that need to be kept long-term should be moved to the archiver. Copying checkpoint files to $HOME automatically in the job script may exceed the quota on $HOME. Review the usage policies for:

• $HOME and $SCRATCH (pople/salk).
• the file archiver (pople/salk).

To run Gaussian:

• Insert the following lines in your .login file:

  setenv g03root /usr/local/packages
  source $g03root/g03/bsd/g03.login

• The first line in your Gaussian input file should be:

  %nproc = x
  

  where x is the number of processors to use. Choose the value that gives your program the best performance.


• Override the (small) amount of memory allocated by default by requesting memory equal to 2*nprocs -1 GB in the input file. For example:

  %nproc=4
  %mem=7gb
  

• Invoke Gaussian with:

  g03 < inputfile >& outputfile
  

Performance

Please check the section on efficiency considerations in the Gaussian 03 Online Manual for ways to improve your particular job's performance.

Example jobs

See some example jobs.

Other Gaussian 03 documentation

• Release notes for Gaussian 03 Revision C01, provided by Gaussian, Inc.
• Gaussian 03 online manual

The following materials are available from Gaussian, Inc.:

• Gaussian 03 User's Reference and IOps Reference
• Gaussian 03 Programmer's Reference
• Gaussian 03 Pocket Reference
• Exploring Chemistry with Electronic Structure Methods

See also:

• Other computational chemistry software installed on PSC systems.